1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C28H37ClN6O3S — CID 144708014

About 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 144708014) has the molecular formula C28H37ClN6O3S and a molecular weight of 573.16 g/mol. Its IUPAC name is 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 144708014
• Molecular Formula: C28H37ClN6O3S
• Molecular Weight: 573.16 g/mol
• Exact Mass: 572.23
• IUPAC Name: 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CCC4(CC3)CN(SC)C4)n2)c1
• InChI: InChI=1S/C28H37ClN6O3S/c1-17-25(24-18(2)33-38-19(24)3)31-26(22-12-21(6-7-23(22)29)37-14-20(36)13-30-4)32-27(17)34-10-8-28(9-11-34)15-35(16-28)39-5/h6-7,12,20,30,36H,8-11,13-16H2,1-5H3
• InChIKey: HPANXAFTMALDOE-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 99.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.16
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 144708014) is 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CCC4(CC3)CN(SC)C4)n2)c1.

What is the InChIKey of 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is HPANXAFTMALDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN6O3S/c1-17-25(24-18(2)33-38-19(24)3)31-26(22-12-21(6-7-23(22)29)37-14-20(36)13-30-4)32-27(17)34-10-8-28(9-11-34)15-35(16-28)39-5/h6-7,12,20,30,36H,8-11,13-16H2,1-5H3.

What are the key properties of 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 573.16 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 144708014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).